3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-0.8023 1.3368 -0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5842 -2.2297 1.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7447 -3.1489 -0.6043 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3523 -0.3776 -2.4356 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7145 2.3332 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1742 1.8564 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3742 0.5598 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2740 -0.4078 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0696 0.0304 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2897 2.7299 1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5462 3.5532 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0575 -0.8872 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4355 -1.7685 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2328 -2.2404 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4200 -2.6806 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1954 -0.4390 -1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2706 -0.0598 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0512 -0.1439 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4858 0.3758 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0710 0.2162 1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5056 0.7357 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2981 0.6559 1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4388 1.6713 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8624 2.6237 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3507 0.1405 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3800 0.7528 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2985 1.8754 1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2596 3.1052 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9424 3.5072 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5067 3.9015 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7841 3.2955 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1902 4.3835 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 -3.7367 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5136 -3.1912 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4951 -2.7242 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1211 -0.4756 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6688 0.4458 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9100 0.1551 3.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4613 1.0783 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0921 0.9364 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 34 1 0 0 0 0
3 14 1 0 0 0 0
3 35 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-phenylmethanone
4.2 InChl
InChI=1S/C18H18O4/c1-18(2)9-8-12-13(19)10-14(20)15(17(12)22-18)16(21)11-6-4-3-5-7-11/h3-7,10,19-20H,8-9H2,1-2H3
4.3 InChlKey
QEIRIDQYHRTGBH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C(=C(C=C2O)O)C(=O)C3=CC=CC=C3)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
